(4-methoxycarbonylphenyl) 4-(methylamino)-3-nitrobenzoate

C16H14N2O6 — CID 7409288

IUPAC(4-methoxycarbonylphenyl) 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)Oc2ccc(C(=O)OC)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14N2O6/c1-17-13-8-5-11(9-14(13)18(21)22)16(20)24-12-6-3-10(4-7-12)15(19)23-2/h3-9,17H,1-2H3
InChIKeyMPSJYFSIFLUYJT-UHFFFAOYSA-N
MW330.30 g/mol
LogP2.64
Rot. Bonds5

About (4-methoxycarbonylphenyl) 4-(methylamino)-3-nitrobenzoate

(4-methoxycarbonylphenyl) 4-(methylamino)-3-nitrobenzoate (PubChem CID 7409288) has the molecular formula C16H14N2O6 and a molecular weight of 330.30 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 4-(methylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 4-(methylamino)-3-nitrobenzoate
PubChem CID7409288
Molecular FormulaC16H14N2O6
Molecular Weight330.30 g/mol
Exact Mass330.09
IUPAC Name(4-methoxycarbonylphenyl) 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)Oc2ccc(C(=O)OC)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14N2O6/c1-17-13-8-5-11(9-14(13)18(21)22)16(20)24-12-6-3-10(4-7-12)15(19)23-2/h3-9,17H,1-2H3
InChIKeyMPSJYFSIFLUYJT-UHFFFAOYSA-N
XLogP2.64
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methoxycarbonylphenyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3874786
[(2S)-1-amino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7262326
methyl 4-(4-acetyl-2-nitroanilino)benzoate
CID 100567092
methyl 4-(2-cyanoethylamino)-3-nitrobenzoate
CID 66987661
(4-bromo-2-chloro-6-methylphenyl) 4-(methylamino)-3-nitrobenzoate
CID 7920826
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
phenacyl 4-(methylamino)-3-nitrobenzoate
CID 7262528
(4-methoxyphenyl) 4-methyl-3,5-dinitrobenzoate
CID 19181372
3-O-(4-acetylphenyl) 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 2666968
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 42986873
methyl 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzoate
CID 177149291
methyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate
CID 19811345

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 4-(methylamino)-3-nitrobenzoate?
The IUPAC name of (4-methoxycarbonylphenyl) 4-(methylamino)-3-nitrobenzoate (CID 7409288) is (4-methoxycarbonylphenyl) 4-(methylamino)-3-nitrobenzoate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 4-(methylamino)-3-nitrobenzoate?
The canonical SMILES for (4-methoxycarbonylphenyl) 4-(methylamino)-3-nitrobenzoate is CNc1ccc(C(=O)Oc2ccc(C(=O)OC)cc2)cc1[N+](=O)[O-].
What is the InChIKey of (4-methoxycarbonylphenyl) 4-(methylamino)-3-nitrobenzoate?
The InChIKey is MPSJYFSIFLUYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O6/c1-17-13-8-5-11(9-14(13)18(21)22)16(20)24-12-6-3-10(4-7-12)15(19)23-2/h3-9,17H,1-2H3.
What are the key properties of (4-methoxycarbonylphenyl) 4-(methylamino)-3-nitrobenzoate?
(4-methoxycarbonylphenyl) 4-(methylamino)-3-nitrobenzoate has a molecular weight of 330.30 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 4-(methylamino)-3-nitrobenzoate is sourced from PubChem (CID 7409288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).